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Chemical ID: 5690067

CN(c1ccccc1)S(=O)(=O)c2cccc(c2)C(=O)Nc3ccc4c(c3)OCCO4

Chemical ID:

5690067

Name [?]:

N-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl)-3-(methyl-phenyl-sulfamoyl)-benzamide

SMILES [?]:

CN(c1ccccc1)S(=O)(=O)c2cccc(c2)C(=O)Nc3ccc4c(c3)OCCO4

InChi [?]:

InChI=1/C22H20N2O5S/c1-24(18-7-3-2-4-8-18)30(26,27)19-9-5-6-16(14-19)22(25)23-17-10-11-20-21(15-17)29-13-12-28-20/h2-11,14-15H,12-13H2,1H3,(H,23,25)

InChi Info:

AuxInfo=1/1/N:1,6,5,7,14,15,4,8,13,22,23,29,28,17,26,16,21,3,12,24,25,18,20,2,19,10,11,30,27,9/E:(3,4)(7,8)(26,27)/CRV:30.6/rA:30cCNCCCCCCSOOCCCCCCCONCCCCCCOCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s2;d9;d9;s9;s12;d13;s14;d15;d12s16;s16;d18;s18;s20;s21;d22;s23;d24;d21s25;s25;s27;s28;s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₀N₂O₅S
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	1

ZAP Information [?]

Total:	10.5
Area:	618.822
Solvation:	-4.9705
Coulombic:	-45.4811

Bond Count [?]

All:	33
Single:	21
Double:	12
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	424.471
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	3.87
LogP (Chemaxon):	3.23

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value